methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate

C27H31ClN6S — CID 142252081

IUPACmethyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(C2C3=C(C=C(Cn4ccnc4C)c4cc(Cl)ccc42)CC=CC/C=N\3)CC1
InChIInChI=1S/C27H31ClN6S/c1-19-30-10-11-34(19)18-21-16-20-6-4-3-5-9-31-25(20)26(23-8-7-22(28)17-24(21)23)32-12-14-33(15-13-32)27(29)35-2/h3-4,7-11,16-17,26,29H,5-6,12-15,18H2,1-2H3/b4-3?,29-27-,31-9-
InChIKeyTZMXOKDYKBCNDK-INIPMPQASA-N
MW507.11 g/mol
LogP5.57
Rot. Bonds3

About methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate

methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate (PubChem CID 142252081) has the molecular formula C27H31ClN6S and a molecular weight of 507.11 g/mol. Its IUPAC name is methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate
PubChem CID142252081
Molecular FormulaC27H31ClN6S
Molecular Weight507.11 g/mol
Exact Mass506.20
IUPAC Namemethyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate
SMILES[H]/N=C(\SC)N1CCN(C2C3=C(C=C(Cn4ccnc4C)c4cc(Cl)ccc42)CC=CC/C=N\3)CC1
InChIInChI=1S/C27H31ClN6S/c1-19-30-10-11-34(19)18-21-16-20-6-4-3-5-9-31-25(20)26(23-8-7-22(28)17-24(21)23)32-12-14-33(15-13-32)27(29)35-2/h3-4,7-11,16-17,26,29H,5-6,12-15,18H2,1-2H3/b4-3?,29-27-,31-9-
InChIKeyTZMXOKDYKBCNDK-INIPMPQASA-N
XLogP5.57
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate?
The IUPAC name of methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate (CID 142252081) is methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate.
What is the SMILES notation for methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate?
The canonical SMILES for methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate is [H]/N=C(\SC)N1CCN(C2C3=C(C=C(Cn4ccnc4C)c4cc(Cl)ccc42)CC=CC/C=N\3)CC1.
What is the InChIKey of methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate?
The InChIKey is TZMXOKDYKBCNDK-INIPMPQASA-N. The full InChI is InChI=1S/C27H31ClN6S/c1-19-30-10-11-34(19)18-21-16-20-6-4-3-5-9-31-25(20)26(23-8-7-22(28)17-24(21)23)32-12-14-33(15-13-32)27(29)35-2/h3-4,7-11,16-17,26,29H,5-6,12-15,18H2,1-2H3/b4-3?,29-27-,31-9-.
What are the key properties of methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate?
methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate has a molecular weight of 507.11 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-chloro-9-[(2-methylimidazol-1-yl)methyl]-17-azatricyclo[9.6.0.03,8]heptadeca-1(11),3(8),4,6,9,13,16-heptaen-2-yl]piperazine-1-carboximidothioate is sourced from PubChem (CID 142252081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).